REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qam_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.658 121.880 121.223 -0.000 0.000 2.367 3 L HA 0.099 4.439 4.340 0.000 0.000 0.215 3 L C 1.393 178.263 176.870 -0.000 0.000 1.197 3 L CA 1.114 55.954 54.840 -0.000 0.000 0.836 3 L CB -0.110 41.948 42.059 -0.001 0.000 1.242 3 L HN 0.522 nan 8.230 nan 0.000 0.553 4 N N -1.319 117.381 118.700 -0.000 0.000 3.644 4 N HA -0.390 4.350 4.740 0.000 0.000 0.220 4 N C 1.323 176.833 175.510 -0.000 0.000 0.167 4 N CA 1.776 54.826 53.050 -0.000 0.000 3.334 4 N CB -1.252 37.235 38.487 -0.000 0.000 1.186 4 N HN 0.919 nan 8.380 nan 0.000 0.301 5 T N 1.559 116.113 114.554 -0.000 0.000 2.736 5 T HA -0.236 4.114 4.350 0.000 0.000 0.265 5 T C 1.007 175.707 174.700 -0.000 0.000 1.031 5 T CA 1.958 64.058 62.100 -0.000 0.000 1.155 5 T CB -1.185 67.683 68.868 -0.000 0.000 0.849 5 T HN 0.514 nan 8.240 nan 0.000 0.471 6 L N 0.062 121.285 121.223 -0.000 0.000 2.331 6 L HA 0.741 5.081 4.340 0.000 0.000 0.278 6 L C -0.446 176.424 176.870 -0.000 0.000 1.106 6 L CA -0.907 53.933 54.840 -0.000 0.000 0.824 6 L CB 1.210 43.269 42.059 -0.000 0.000 1.142 6 L HN -0.006 nan 8.230 nan 0.000 0.443 7 S N 1.782 117.482 115.700 -0.000 0.000 2.671 7 S HA 0.732 5.202 4.470 0.000 0.000 0.299 7 S C -2.199 172.401 174.600 -0.000 0.000 1.116 7 S CA -0.892 57.308 58.200 -0.000 0.000 0.912 7 S CB 1.575 64.775 63.200 -0.000 0.000 1.130 7 S HN 0.659 nan 8.310 nan 0.000 0.501 8 P HA 0.441 nan 4.420 nan 0.000 0.271 8 P C -0.317 176.983 177.300 -0.000 0.000 1.233 8 P CA -0.406 62.694 63.100 -0.000 0.000 0.789 8 P CB 0.103 31.803 31.700 -0.000 0.000 0.951 9 A N 0.736 123.556 122.820 -0.000 0.000 2.261 9 A HA 0.109 4.429 4.320 0.000 0.000 0.275 9 A C 0.388 177.972 177.584 0.000 0.000 1.246 9 A CA 0.076 52.113 52.037 0.000 0.000 0.810 9 A CB -0.317 18.683 19.000 0.000 0.000 1.168 9 A HN 0.527 nan 8.150 nan 0.000 0.506 10 E N -0.734 119.466 120.200 0.000 0.000 2.069 10 E HA 0.450 4.800 4.350 0.000 0.000 0.254 10 E C 0.462 177.062 176.600 0.000 0.000 1.088 10 E CA 0.874 57.274 56.400 0.000 0.000 1.017 10 E CB -0.301 29.399 29.700 0.000 0.000 1.226 10 E HN 1.168 nan 8.360 nan 0.000 0.458 11 G N 1.336 110.137 108.800 0.000 0.000 2.370 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.174 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.174 11 G C 1.293 176.194 174.900 0.000 0.000 1.002 11 G CA 0.105 45.206 45.100 0.000 0.000 0.730 11 G HN 0.318 nan 8.290 nan 0.000 0.497 12 S N 0.311 116.011 115.700 0.000 0.000 2.465 12 S HA 0.051 4.521 4.470 0.000 0.000 0.241 12 S C 1.251 175.851 174.600 -0.000 0.000 1.000 12 S CA 1.166 59.366 58.200 -0.000 0.000 0.964 12 S CB -0.027 63.173 63.200 -0.000 0.000 0.763 12 S HN 0.546 nan 8.310 nan 0.000 0.512 13 K N 0.022 120.422 120.400 0.000 0.000 2.378 13 K HA 0.508 4.828 4.320 0.000 0.000 0.244 13 K C -0.191 176.409 176.600 0.000 0.000 1.039 13 K CA -0.748 55.539 56.287 -0.000 0.000 0.863 13 K CB 0.958 33.458 32.500 -0.000 0.000 1.326 13 K HN -0.303 nan 8.250 nan 0.000 0.460 14 K N 0.038 120.438 120.400 0.000 0.000 2.722 14 K HA 0.223 4.543 4.320 0.000 0.000 0.174 14 K C 0.331 176.931 176.600 0.000 0.000 1.173 14 K CA 0.555 56.842 56.287 0.000 0.000 1.143 14 K CB 0.464 32.964 32.500 0.000 0.000 0.850 14 K HN 0.771 nan 8.250 nan 0.000 0.477 15 A N 0.910 123.730 122.820 0.000 0.000 3.941 15 A HA -0.219 4.101 4.320 0.000 0.000 0.355 15 A C 0.911 178.494 177.584 -0.000 0.000 1.675 15 A CA 2.355 54.392 52.037 -0.000 0.000 0.874 15 A CB -1.803 17.197 19.000 0.000 0.000 1.486 15 A HN 1.174 nan 8.150 nan 0.000 0.583 16 G N -2.020 106.780 108.800 -0.000 0.000 2.362 16 G HA2 0.513 4.473 3.960 0.000 0.000 0.656 16 G HA3 0.513 4.473 3.960 0.000 0.000 0.656 16 G C -0.357 174.542 174.900 -0.000 0.000 1.376 16 G CA 0.572 45.672 45.100 -0.000 0.000 0.971 16 G HN 1.966 nan 8.290 nan 0.000 0.636 17 K N -0.388 120.012 120.400 -0.000 0.000 2.170 17 K HA 0.529 4.849 4.320 0.000 0.000 0.241 17 K C 0.784 177.383 176.600 -0.001 0.000 1.071 17 K CA 0.394 56.680 56.287 -0.001 0.000 0.822 17 K CB 0.736 33.236 32.500 -0.001 0.000 1.097 17 K HN 0.627 nan 8.250 nan 0.000 0.522 18 R N -1.257 119.242 120.500 -0.002 0.000 3.730 18 R HA 0.142 4.482 4.340 0.000 0.000 0.089 18 R C -0.654 175.643 176.300 -0.004 0.000 0.744 18 R CA -0.013 56.085 56.100 -0.003 0.000 1.870 18 R CB -0.267 30.032 30.300 -0.002 0.000 1.596 18 R HN 0.539 nan 8.270 nan 0.000 0.447 19 L N 0.071 121.291 121.223 -0.005 0.000 0.590 19 L HA -0.162 4.178 4.340 0.000 0.000 0.356 19 L C 0.562 177.427 176.870 -0.008 0.000 1.004 19 L CA 1.340 56.176 54.840 -0.007 0.000 1.223 19 L CB -1.094 40.960 42.059 -0.009 0.000 0.012 19 L HN 0.578 nan 8.230 nan 0.000 0.094 20 G N 1.136 109.929 108.800 -0.010 0.000 2.386 20 G HA2 -0.259 3.701 3.960 0.000 0.000 0.295 20 G HA3 -0.259 3.701 3.960 0.000 0.000 0.295 20 G C 0.523 175.419 174.900 -0.007 0.000 0.979 20 G CA 0.647 45.740 45.100 -0.010 0.000 1.193 20 G HN 0.670 nan 8.290 nan 0.000 0.508 21 R N -0.182 120.315 120.500 -0.005 0.000 2.637 21 R HA 0.472 4.812 4.340 0.000 0.000 0.446 21 R C 0.871 177.170 176.300 -0.001 0.000 1.024 21 R CA 0.116 56.215 56.100 -0.003 0.000 1.080 21 R CB 0.231 30.530 30.300 -0.002 0.000 1.421 21 R HN 1.892 nan 8.270 nan 0.000 0.593 22 G N 0.747 109.547 108.800 -0.001 0.000 2.719 22 G HA2 -0.214 3.746 3.960 0.000 0.000 0.686 22 G HA3 -0.214 3.746 3.960 0.000 0.000 0.686 22 G C 0.678 175.580 174.900 0.003 0.000 1.201 22 G CA -0.645 44.455 45.100 0.001 0.000 0.768 22 G HN 0.044 nan 8.290 nan 0.000 0.629 23 I N 1.982 122.555 120.570 0.005 0.000 2.236 23 I HA -0.111 4.059 4.170 0.000 0.000 0.249 23 I C 3.063 179.183 176.117 0.006 0.000 1.102 23 I CA 2.833 64.137 61.300 0.007 0.000 1.365 23 I CB -0.698 37.307 38.000 0.008 0.000 1.051 23 I HN 0.896 nan 8.210 nan 0.000 0.420 24 G N 0.341 109.144 108.800 0.005 0.000 2.491 24 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 24 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 24 G C 1.788 176.691 174.900 0.004 0.000 1.180 24 G CA 1.604 46.706 45.100 0.004 0.000 0.774 24 G HN 0.539 nan 8.290 nan 0.000 0.562 25 S N 0.007 115.708 115.700 0.003 0.000 2.423 25 S HA 0.082 4.552 4.470 0.000 0.000 0.238 25 S C 2.184 176.786 174.600 0.003 0.000 1.028 25 S CA 1.598 59.799 58.200 0.002 0.000 1.000 25 S CB -0.644 62.557 63.200 0.001 0.000 0.797 25 S HN 1.887 nan 8.310 nan 0.000 0.487 26 G N 0.156 108.958 108.800 0.004 0.000 2.213 26 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 26 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 26 G C 0.032 174.936 174.900 0.006 0.000 0.991 26 G CA 0.144 45.247 45.100 0.006 0.000 0.629 26 G HN 0.752 nan 8.290 nan 0.000 0.517 27 L N 1.542 122.767 121.223 0.003 0.000 2.783 27 L HA 0.653 4.993 4.340 0.000 0.000 0.265 27 L C 1.538 178.406 176.870 -0.003 0.000 1.398 27 L CA 0.192 55.032 54.840 0.001 0.000 0.802 27 L CB 0.438 42.497 42.059 -0.001 0.000 1.126 27 L HN 0.294 nan 8.230 nan 0.000 0.529 28 G N 0.749 109.548 108.800 -0.001 0.000 2.519 28 G HA2 0.015 3.975 3.960 0.000 0.000 0.161 28 G HA3 0.015 3.975 3.960 0.000 0.000 0.161 28 G C 0.414 175.306 174.900 -0.014 0.000 1.671 28 G CA -0.224 44.874 45.100 -0.004 0.000 1.028 28 G HN 0.551 nan 8.290 nan 0.000 0.486 29 K N -1.247 119.142 120.400 -0.017 0.000 2.274 29 K HA 0.146 4.466 4.320 0.000 0.000 0.255 29 K C 0.984 177.545 176.600 -0.064 0.000 1.005 29 K CA 1.228 57.493 56.287 -0.037 0.000 0.864 29 K CB -0.257 32.221 32.500 -0.036 0.000 1.013 29 K HN 1.207 nan 8.250 nan 0.000 0.519 30 T N -4.532 109.961 114.554 -0.101 0.000 7.714 30 T HA -0.238 4.112 4.350 0.000 0.000 0.312 30 T C 1.035 175.690 174.700 -0.075 0.000 1.937 30 T CA 1.608 63.625 62.100 -0.138 0.000 2.886 30 T CB -2.656 66.068 68.868 -0.240 0.000 2.426 30 T HN 1.937 nan 8.240 nan 0.000 1.226 31 G N 1.408 110.179 108.800 -0.048 0.000 2.447 31 G HA2 0.215 4.175 3.960 0.000 0.000 0.293 31 G HA3 0.215 4.175 3.960 0.000 0.000 0.293 31 G C 1.709 176.597 174.900 -0.021 0.000 0.894 31 G CA 0.788 45.871 45.100 -0.028 0.000 1.066 31 G HN 2.515 nan 8.290 nan 0.000 0.503 32 G N -0.244 108.545 108.800 -0.019 0.000 2.356 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.296 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.296 32 G C 0.812 175.709 174.900 -0.005 0.000 1.022 32 G CA 1.076 46.173 45.100 -0.006 0.000 0.961 32 G HN 1.874 nan 8.290 nan 0.000 0.510 33 R N -0.671 119.819 120.500 -0.016 0.000 2.616 33 R HA 0.526 4.866 4.340 0.000 0.000 0.427 33 R C 1.012 177.309 176.300 -0.006 0.000 1.030 33 R CA 0.395 56.489 56.100 -0.009 0.000 1.133 33 R CB 0.068 30.359 30.300 -0.015 0.000 1.444 33 R HN 1.755 nan 8.270 nan 0.000 0.578 34 G N 1.326 110.129 108.800 0.006 0.000 2.796 34 G HA2 -0.292 3.668 3.960 0.000 0.000 0.226 34 G HA3 -0.292 3.668 3.960 0.000 0.000 0.226 34 G C -1.391 173.506 174.900 -0.004 0.000 1.381 34 G CA -0.400 44.734 45.100 0.057 0.000 0.867 34 G HN 0.543 nan 8.290 nan 0.000 0.552 35 H N 1.515 120.588 119.070 0.006 0.000 2.504 35 H HA 0.592 5.148 4.556 0.000 0.000 0.322 35 H C 0.872 176.204 175.328 0.007 0.000 1.055 35 H CA 0.333 56.384 56.048 0.006 0.000 1.231 35 H CB 1.127 30.891 29.762 0.005 0.000 1.417 35 H HN 0.876 nan 8.280 nan 0.000 0.472 36 K N 1.322 121.761 120.400 0.066 0.000 1.497 36 K HA -0.132 4.188 4.320 0.000 0.000 0.694 36 K C 0.327 176.952 176.600 0.041 0.000 1.790 36 K CA 0.905 57.221 56.287 0.048 0.000 1.194 36 K CB -0.745 31.793 32.500 0.064 0.000 2.108 36 K HN 1.131 nan 8.250 nan 0.000 0.560 37 G N -0.187 108.633 108.800 0.034 0.000 2.663 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 37 G C 0.126 175.043 174.900 0.028 0.000 1.246 37 G CA 0.545 45.664 45.100 0.032 0.000 0.795 37 G HN 0.711 nan 8.290 nan 0.000 0.627 38 Q N -0.167 119.653 119.800 0.033 0.000 2.167 38 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 38 Q C 2.364 178.383 176.000 0.032 0.000 0.970 38 Q CA 1.416 57.240 55.803 0.034 0.000 0.855 38 Q CB -0.170 28.597 28.738 0.049 0.000 0.911 38 Q HN 0.501 nan 8.270 nan 0.000 0.438 39 K N 0.839 121.258 120.400 0.033 0.000 2.286 39 K HA -0.092 4.228 4.320 0.000 0.000 0.203 39 K C 1.447 178.058 176.600 0.019 0.000 1.045 39 K CA 0.931 57.236 56.287 0.029 0.000 0.935 39 K CB -0.195 32.322 32.500 0.029 0.000 0.737 39 K HN 0.303 nan 8.250 nan 0.000 0.460 40 S N -0.348 115.361 115.700 0.014 0.000 2.677 40 S HA 0.514 4.984 4.470 0.000 0.000 0.290 40 S C -0.561 174.041 174.600 0.002 0.000 1.124 40 S CA -0.771 57.430 58.200 0.003 0.000 1.017 40 S CB 1.558 64.754 63.200 -0.007 0.000 1.215 40 S HN 0.293 nan 8.310 nan 0.000 0.524 41 R N -0.346 120.151 120.500 -0.005 0.000 1.024 41 R HA -0.092 4.248 4.340 0.000 0.000 0.429 41 R C -0.260 176.039 176.300 -0.002 0.000 1.365 41 R CA 0.474 56.572 56.100 -0.004 0.000 1.302 41 R CB -1.897 28.403 30.300 0.001 0.000 3.631 41 R HN 1.165 nan 8.270 nan 0.000 0.508 42 S N 0.908 116.606 115.700 -0.003 0.000 2.558 42 S HA 0.329 4.799 4.470 0.000 0.000 0.287 42 S C 1.603 176.202 174.600 -0.001 0.000 1.321 42 S CA 0.133 58.331 58.200 -0.003 0.000 1.048 42 S CB 1.403 64.601 63.200 -0.004 0.000 0.844 42 S HN 1.721 nan 8.310 nan 0.000 0.512 43 G N 2.033 110.833 108.800 -0.001 0.000 2.270 43 G HA2 -0.207 3.753 3.960 0.000 0.000 0.268 43 G HA3 -0.207 3.753 3.960 0.000 0.000 0.268 43 G C 0.611 175.513 174.900 0.004 0.000 0.982 43 G CA 0.255 45.354 45.100 -0.000 0.000 0.628 43 G HN 1.684 nan 8.290 nan 0.000 0.544 44 G N 0.235 109.040 108.800 0.007 0.000 2.254 44 G HA2 0.630 4.590 3.960 0.000 0.000 0.253 44 G HA3 0.630 4.590 3.960 0.000 0.000 0.253 44 G C 0.575 175.488 174.900 0.021 0.000 1.246 44 G CA 1.111 46.219 45.100 0.014 0.000 0.946 44 G HN 1.814 nan 8.290 nan 0.000 0.474 45 G N 0.165 108.984 108.800 0.032 0.000 2.343 45 G HA2 0.504 4.464 3.960 0.000 0.000 0.298 45 G HA3 0.504 4.464 3.960 0.000 0.000 0.298 45 G C -0.606 174.330 174.900 0.060 0.000 1.644 45 G CA -0.207 44.920 45.100 0.045 0.000 0.958 45 G HN 1.570 nan 8.290 nan 0.000 0.702 46 V N -0.549 119.429 119.914 0.108 0.000 2.904 46 V HA 0.857 4.977 4.120 0.000 0.000 0.305 46 V C 1.146 177.302 176.094 0.103 0.000 1.067 46 V CA -0.467 61.934 62.300 0.170 0.000 1.044 46 V CB 1.214 33.289 31.823 0.420 0.000 1.050 46 V HN 1.310 nan 8.190 nan 0.000 0.475 47 R N 2.028 122.536 120.500 0.014 0.000 2.840 47 R HA 0.311 4.651 4.340 0.000 0.000 0.282 47 R C -0.048 176.307 176.300 0.091 0.000 1.133 47 R CA -0.519 55.576 56.100 -0.009 0.000 1.208 47 R CB 0.303 30.529 30.300 -0.123 0.000 1.160 47 R HN 0.738 nan 8.270 nan 0.000 0.576 48 R N -0.343 120.187 120.500 0.050 0.000 2.491 48 R HA 0.194 4.534 4.340 0.000 0.000 0.283 48 R C 0.535 176.903 176.300 0.113 0.000 1.072 48 R CA 0.832 56.965 56.100 0.055 0.000 1.048 48 R CB 0.700 30.993 30.300 -0.012 0.000 0.983 48 R HN 0.960 nan 8.270 nan 0.000 0.450 49 G N 2.610 111.491 108.800 0.135 0.000 2.341 49 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 49 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 49 G C -0.084 175.042 174.900 0.376 0.000 1.021 49 G CA 0.127 45.362 45.100 0.225 0.000 0.905 49 G HN 0.695 nan 8.290 nan 0.000 0.508 50 F N 1.573 121.591 119.950 0.114 0.000 2.606 50 F HA 0.302 4.829 4.527 0.000 0.000 0.347 50 F C 0.972 176.808 175.800 0.060 0.000 1.207 50 F CA -1.033 57.022 58.000 0.091 0.000 1.306 50 F CB 0.127 39.164 39.000 0.060 0.000 1.657 50 F HN 0.193 nan 8.300 nan 0.000 0.606 51 E N 4.009 124.206 120.200 -0.005 0.000 2.558 51 E HA -0.057 4.293 4.350 0.000 0.000 0.235 51 E C 1.308 177.684 176.600 -0.373 0.000 1.217 51 E CA 0.787 57.105 56.400 -0.136 0.000 0.955 51 E CB -0.166 29.500 29.700 -0.056 0.000 1.027 51 E HN 0.978 nan 8.360 nan 0.000 0.491 52 G N 4.129 112.641 108.800 -0.480 0.000 2.699 52 G HA2 -0.413 3.547 3.960 0.000 0.000 0.351 52 G HA3 -0.413 3.547 3.960 0.000 0.000 0.351 52 G C 0.902 175.280 174.900 -0.870 0.000 1.191 52 G CA 0.529 45.301 45.100 -0.547 0.000 0.953 52 G HN 0.659 nan 8.290 nan 0.000 0.557 53 G N -0.243 108.305 108.800 -0.420 0.000 2.695 53 G HA2 0.469 4.429 3.960 0.000 0.000 0.205 53 G HA3 0.469 4.429 3.960 0.000 0.000 0.205 53 G C 0.882 175.727 174.900 -0.091 0.000 1.068 53 G CA 1.160 46.122 45.100 -0.231 0.000 0.842 53 G HN 1.092 nan 8.290 nan 0.000 0.628 54 Q N -0.345 119.389 119.800 -0.110 0.000 2.870 54 Q HA 0.406 4.746 4.340 0.000 0.000 0.193 54 Q C 0.264 176.237 176.000 -0.046 0.000 1.148 54 Q CA -0.422 55.345 55.803 -0.061 0.000 1.212 54 Q CB 0.358 29.058 28.738 -0.064 0.000 1.290 54 Q HN 0.104 nan 8.270 nan 0.000 0.686 55 M N 1.545 121.117 119.600 -0.047 0.000 2.227 55 M HA 0.254 4.734 4.480 0.000 0.000 0.349 55 M C -2.333 173.911 176.300 -0.093 0.000 1.443 55 M CA -1.705 53.556 55.300 -0.065 0.000 1.110 55 M CB 0.864 33.426 32.600 -0.063 0.000 1.773 55 M HN 0.393 nan 8.290 nan 0.000 0.463 56 P HA -0.084 nan 4.420 nan 0.000 0.271 56 P C 0.336 177.537 177.300 -0.164 0.000 1.238 56 P CA -0.272 62.724 63.100 -0.173 0.000 0.794 56 P CB 0.429 31.860 31.700 -0.447 0.000 0.959 57 L N 2.178 123.385 121.223 -0.027 0.000 2.109 57 L HA -0.085 4.255 4.340 0.000 0.000 0.207 57 L C 1.458 178.354 176.870 0.044 0.000 1.086 57 L CA 1.489 56.346 54.840 0.029 0.000 0.760 57 L CB -1.619 40.497 42.059 0.094 0.000 0.910 57 L HN 0.435 nan 8.230 nan 0.000 0.437 58 Y N -2.091 118.224 120.300 0.024 0.000 2.581 58 Y HA 0.368 4.918 4.550 0.000 0.000 0.346 58 Y C 1.471 177.379 175.900 0.013 0.000 1.147 58 Y CA -0.360 57.749 58.100 0.015 0.000 1.353 58 Y CB -0.525 37.941 38.460 0.010 0.000 1.187 58 Y HN 0.005 nan 8.280 nan 0.000 0.505 59 R N 0.557 120.913 120.500 -0.239 0.000 3.275 59 R HA 0.177 4.517 4.340 0.000 0.000 0.154 59 R C 1.882 178.128 176.300 -0.090 0.000 0.843 59 R CA 0.688 56.656 56.100 -0.220 0.000 1.027 59 R CB -0.281 29.826 30.300 -0.323 0.000 1.423 59 R HN 0.389 nan 8.270 nan 0.000 0.530 60 R N 0.936 121.391 120.500 -0.074 0.000 2.249 60 R HA -0.001 4.339 4.340 0.000 0.000 0.230 60 R C 0.052 176.352 176.300 0.001 0.000 1.121 60 R CA 0.797 56.879 56.100 -0.030 0.000 0.997 60 R CB -0.416 29.870 30.300 -0.024 0.000 0.867 60 R HN -0.106 nan 8.270 nan 0.000 0.465 61 L N 2.033 123.265 121.223 0.014 0.000 2.264 61 L HA 0.328 4.668 4.340 0.000 0.000 0.289 61 L C -1.926 174.979 176.870 0.057 0.000 1.044 61 L CA -2.244 52.627 54.840 0.052 0.000 0.807 61 L CB 0.747 42.853 42.059 0.078 0.000 1.192 61 L HN -0.149 nan 8.230 nan 0.000 0.425 62 P HA 0.126 nan 4.420 nan 0.000 0.271 62 P C -1.102 176.243 177.300 0.075 0.000 1.233 62 P CA -0.299 62.850 63.100 0.081 0.000 0.795 62 P CB 0.327 32.091 31.700 0.108 0.000 0.936 63 K N 0.985 121.404 120.400 0.032 0.000 2.450 63 K HA 0.439 4.759 4.320 0.000 0.000 0.257 63 K C -0.987 175.590 176.600 -0.037 0.000 0.953 63 K CA -0.595 55.626 56.287 -0.110 0.000 0.844 63 K CB 0.739 33.178 32.500 -0.103 0.000 1.103 63 K HN 0.304 nan 8.250 nan 0.000 0.429 64 F N 0.930 120.910 119.950 0.051 0.000 2.384 64 F HA 0.447 4.974 4.527 0.000 0.000 0.359 64 F C 0.636 176.486 175.800 0.083 0.000 1.143 64 F CA -1.002 57.034 58.000 0.060 0.000 1.216 64 F CB 0.343 39.376 39.000 0.055 0.000 1.512 64 F HN 0.648 nan 8.300 nan 0.000 0.573 65 G N 1.770 110.636 108.800 0.110 0.000 2.486 65 G HA2 0.384 4.344 3.960 0.000 0.000 0.272 65 G HA3 0.384 4.344 3.960 0.000 0.000 0.272 65 G C -0.927 174.143 174.900 0.284 0.000 1.426 65 G CA -0.353 44.817 45.100 0.116 0.000 1.058 65 G HN 0.875 nan 8.290 nan 0.000 0.531 66 F N -1.169 118.803 119.950 0.037 0.000 2.162 66 F HA -0.063 4.464 4.527 0.000 0.000 0.512 66 F C -0.277 175.550 175.800 0.044 0.000 1.297 66 F CA -0.084 57.942 58.000 0.043 0.000 1.636 66 F CB -1.138 37.896 39.000 0.056 0.000 2.861 66 F HN 0.980 nan 8.300 nan 0.000 0.691 67 T N 3.385 117.599 114.554 -0.568 0.000 2.881 67 T HA 0.518 4.868 4.350 0.000 0.000 0.291 67 T C 0.863 175.171 174.700 -0.652 0.000 0.990 67 T CA -0.240 61.560 62.100 -0.499 0.000 0.976 67 T CB 1.441 70.187 68.868 -0.203 0.000 0.970 67 T HN 1.565 nan 8.240 nan 0.000 0.438 68 S N 2.931 118.293 115.700 -0.563 0.000 2.451 68 S HA -0.401 4.069 4.470 0.000 0.000 0.272 68 S C 1.637 176.116 174.600 -0.201 0.000 1.136 68 S CA 1.701 59.689 58.200 -0.353 0.000 1.209 68 S CB -0.829 62.277 63.200 -0.157 0.000 1.130 68 S HN 0.921 nan 8.310 nan 0.000 0.440 69 R N 0.787 121.205 120.500 -0.136 0.000 3.875 69 R HA -0.174 4.166 4.340 0.000 0.000 0.321 69 R C 0.797 177.091 176.300 -0.010 0.000 1.196 69 R CA 1.634 57.698 56.100 -0.061 0.000 0.868 69 R CB -1.671 28.602 30.300 -0.046 0.000 1.333 69 R HN 0.879 nan 8.270 nan 0.000 0.522 70 K N -2.644 117.756 120.400 0.000 0.000 2.645 70 K HA 0.239 4.559 4.320 0.000 0.000 0.203 70 K C 1.317 177.967 176.600 0.083 0.000 1.653 70 K CA 0.559 56.887 56.287 0.069 0.000 1.138 70 K CB -0.060 32.503 32.500 0.105 0.000 1.515 70 K HN 0.059 nan 8.250 nan 0.000 0.592 71 A N 1.220 124.060 122.820 0.034 0.000 2.121 71 A HA 0.095 4.415 4.320 0.000 0.000 0.218 71 A C 2.109 179.708 177.584 0.025 0.000 1.154 71 A CA 1.487 53.546 52.037 0.038 0.000 0.679 71 A CB -0.461 18.541 19.000 0.003 0.000 0.795 71 A HN 0.413 nan 8.150 nan 0.000 0.458 72 A N 0.657 123.480 122.820 0.005 0.000 1.969 72 A HA -0.002 4.318 4.320 0.000 0.000 0.218 72 A C 1.779 179.355 177.584 -0.012 0.000 1.169 72 A CA 1.302 53.334 52.037 -0.008 0.000 0.635 72 A CB -0.631 18.358 19.000 -0.019 0.000 0.810 72 A HN 0.951 nan 8.150 nan 0.000 0.445 73 I N -3.446 117.118 120.570 -0.012 0.000 3.858 73 I HA 0.253 4.423 4.170 0.000 0.000 0.325 73 I C -0.351 175.736 176.117 -0.050 0.000 1.403 73 I CA -0.033 61.228 61.300 -0.065 0.000 1.169 73 I CB -0.001 37.921 38.000 -0.130 0.000 1.077 73 I HN -0.110 nan 8.210 nan 0.000 0.403 74 T N 2.175 116.752 114.554 0.039 0.000 2.809 74 T HA 0.741 5.091 4.350 0.000 0.000 0.284 74 T C 0.077 174.809 174.700 0.053 0.000 0.992 74 T CA -0.371 61.790 62.100 0.102 0.000 0.957 74 T CB 1.700 70.668 68.868 0.167 0.000 0.942 74 T HN 0.418 nan 8.240 nan 0.000 0.439 75 A N 2.663 125.510 122.820 0.046 0.000 2.261 75 A HA 0.798 5.119 4.320 0.000 0.000 0.323 75 A C -0.178 177.426 177.584 0.035 0.000 1.107 75 A CA -0.706 51.347 52.037 0.027 0.000 0.883 75 A CB 0.869 19.877 19.000 0.012 0.000 1.251 75 A HN 0.768 nan 8.150 nan 0.000 0.502 76 E N 0.873 121.087 120.200 0.023 0.000 2.518 76 E HA 0.452 4.802 4.350 0.000 0.000 0.240 76 E C -1.331 175.279 176.600 0.016 0.000 0.996 76 E CA -0.281 56.132 56.400 0.022 0.000 0.768 76 E CB 0.492 30.203 29.700 0.018 0.000 1.329 76 E HN 0.561 nan 8.360 nan 0.000 0.408 77 I N 3.143 123.723 120.570 0.018 0.000 2.720 77 I HA 0.228 4.398 4.170 0.000 0.000 0.287 77 I C 0.584 176.707 176.117 0.012 0.000 1.090 77 I CA 0.010 61.318 61.300 0.013 0.000 1.384 77 I CB 0.720 38.729 38.000 0.015 0.000 1.420 77 I HN 0.422 nan 8.210 nan 0.000 0.575 78 R N 4.440 124.946 120.500 0.009 0.000 2.854 78 R HA 0.427 4.767 4.340 0.000 0.000 0.271 78 R C 0.536 176.840 176.300 0.007 0.000 0.996 78 R CA -0.943 55.161 56.100 0.008 0.000 0.961 78 R CB 1.313 31.616 30.300 0.006 0.000 1.182 78 R HN 0.549 nan 8.270 nan 0.000 0.479 79 L N 1.031 122.258 121.223 0.006 0.000 2.131 79 L HA -0.212 4.129 4.340 0.000 0.000 0.210 79 L C 2.242 179.115 176.870 0.005 0.000 1.092 79 L CA 1.823 56.666 54.840 0.006 0.000 0.759 79 L CB -0.358 41.704 42.059 0.005 0.000 0.903 79 L HN 0.830 nan 8.230 nan 0.000 0.435 80 S N -1.260 114.442 115.700 0.004 0.000 2.419 80 S HA -0.136 4.334 4.470 0.000 0.000 0.235 80 S C 0.890 175.492 174.600 0.003 0.000 1.019 80 S CA 0.744 58.946 58.200 0.003 0.000 0.982 80 S CB -0.462 62.740 63.200 0.003 0.000 0.789 80 S HN 0.373 nan 8.310 nan 0.000 0.490 81 D N 1.529 121.932 120.400 0.004 0.000 2.206 81 D HA 0.395 5.035 4.640 0.000 0.000 0.272 81 D C 1.651 177.953 176.300 0.004 0.000 1.196 81 D CA 0.267 54.269 54.000 0.004 0.000 1.012 81 D CB -0.286 40.516 40.800 0.004 0.000 1.139 81 D HN 0.256 nan 8.370 nan 0.000 0.522 82 L N -1.046 120.179 121.223 0.004 0.000 3.363 82 L HA -0.375 3.965 4.340 0.000 0.000 0.346 82 L C 1.876 178.748 176.870 0.003 0.000 3.762 82 L CA 2.086 56.929 54.840 0.004 0.000 1.796 82 L CB -1.798 40.264 42.059 0.005 0.000 3.000 82 L HN 0.462 nan 8.230 nan 0.000 0.779 83 A N 0.128 122.949 122.820 0.003 0.000 2.186 83 A HA -0.131 4.189 4.320 0.000 0.000 0.219 83 A C 1.650 179.235 177.584 0.002 0.000 1.159 83 A CA 1.973 54.011 52.037 0.002 0.000 0.680 83 A CB -0.509 18.493 19.000 0.002 0.000 0.787 83 A HN 0.706 nan 8.150 nan 0.000 0.467 84 K N -1.277 119.124 120.400 0.002 0.000 2.536 84 K HA 0.335 4.655 4.320 0.000 0.000 0.203 84 K C 0.344 176.945 176.600 0.001 0.000 1.063 84 K CA 0.104 56.391 56.287 0.001 0.000 1.063 84 K CB 0.080 32.581 32.500 0.001 0.000 0.843 84 K HN 0.017 nan 8.250 nan 0.000 0.521 85 V N 2.407 122.322 119.914 0.001 0.000 3.623 85 V HA -0.071 4.049 4.120 0.000 0.000 0.274 85 V C -0.218 175.876 176.094 0.001 0.000 1.244 85 V CA 0.801 63.102 62.300 0.001 0.000 1.182 85 V CB -1.598 30.226 31.823 0.002 0.000 0.925 85 V HN 0.693 nan 8.190 nan 0.000 0.462 86 E N 0.410 120.611 120.200 0.000 0.000 3.439 86 E HA 0.033 4.383 4.350 0.000 0.000 0.149 86 E C 0.120 176.720 176.600 0.000 0.000 1.846 86 E CA 1.327 57.727 56.400 0.000 0.000 0.770 86 E CB -1.328 28.371 29.700 -0.001 0.000 1.082 86 E HN 1.485 nan 8.360 nan 0.000 0.357 87 G N 1.050 109.851 108.800 0.001 0.000 2.660 87 G HA2 0.196 4.156 3.960 0.000 0.000 0.215 87 G HA3 0.196 4.156 3.960 0.000 0.000 0.215 87 G C 0.685 175.586 174.900 0.002 0.000 1.345 87 G CA -0.002 45.099 45.100 0.001 0.000 0.877 87 G HN 1.324 nan 8.290 nan 0.000 0.549 88 G N -2.033 106.769 108.800 0.002 0.000 2.509 88 G HA2 0.641 4.601 3.960 0.000 0.000 0.269 88 G HA3 0.641 4.601 3.960 0.000 0.000 0.269 88 G C 1.033 175.935 174.900 0.003 0.000 1.416 88 G CA 0.982 46.083 45.100 0.003 0.000 1.052 88 G HN 2.455 nan 8.290 nan 0.000 0.542 89 V N -1.476 118.440 119.914 0.004 0.000 5.008 89 V HA -0.185 3.935 4.120 0.000 0.000 0.396 89 V C 0.066 176.163 176.094 0.005 0.000 0.688 89 V CA 0.266 62.569 62.300 0.005 0.000 1.527 89 V CB -0.712 31.114 31.823 0.005 0.000 1.817 89 V HN 0.745 nan 8.190 nan 0.000 0.473 90 V N 8.081 127.999 119.914 0.006 0.000 2.149 90 V HA 0.208 4.328 4.120 0.000 0.000 0.245 90 V C 0.981 177.081 176.094 0.009 0.000 1.349 90 V CA 0.202 62.506 62.300 0.007 0.000 1.289 90 V CB 0.271 32.099 31.823 0.008 0.000 1.401 90 V HN 0.928 nan 8.190 nan 0.000 0.501 91 D N 1.970 122.374 120.400 0.007 0.000 2.346 91 D HA 0.019 4.659 4.640 0.000 0.000 0.236 91 D C 1.543 177.849 176.300 0.009 0.000 1.259 91 D CA 0.004 54.009 54.000 0.008 0.000 0.898 91 D CB 1.125 41.927 40.800 0.004 0.000 1.178 91 D HN 0.370 nan 8.370 nan 0.000 0.457 92 L N 0.540 121.770 121.223 0.012 0.000 2.089 92 L HA -0.220 4.120 4.340 0.000 0.000 0.213 92 L C 1.648 178.519 176.870 0.001 0.000 1.079 92 L CA 1.150 55.998 54.840 0.014 0.000 0.758 92 L CB -0.882 41.187 42.059 0.016 0.000 0.891 92 L HN 0.341 nan 8.230 nan 0.000 0.433 93 N N -1.083 117.615 118.700 -0.004 0.000 1.784 93 N HA 0.077 4.817 4.740 0.000 0.000 0.206 93 N C 1.026 176.532 175.510 -0.006 0.000 1.201 93 N CA 0.655 53.699 53.050 -0.011 0.000 1.029 93 N CB -0.451 38.027 38.487 -0.014 0.000 1.344 93 N HN 0.099 nan 8.380 nan 0.000 0.412 94 T N 1.195 115.746 114.554 -0.006 0.000 12.792 94 T HA -0.243 4.107 4.350 0.000 0.000 0.419 94 T C 1.577 176.275 174.700 -0.004 0.000 1.441 94 T CA 2.649 64.746 62.100 -0.004 0.000 2.374 94 T CB -1.573 67.295 68.868 -0.001 0.000 2.832 94 T HN 0.360 nan 8.240 nan 0.000 0.733 95 L N 1.763 122.985 121.223 -0.003 0.000 2.129 95 L HA -0.126 4.214 4.340 0.000 0.000 0.212 95 L C 2.469 179.335 176.870 -0.007 0.000 1.087 95 L CA 2.079 56.917 54.840 -0.003 0.000 0.757 95 L CB -0.577 41.481 42.059 -0.001 0.000 0.896 95 L HN 0.364 nan 8.230 nan 0.000 0.434 96 K N 0.108 120.502 120.400 -0.010 0.000 1.978 96 K HA -0.140 4.180 4.320 0.000 0.000 0.214 96 K C 2.236 178.829 176.600 -0.011 0.000 1.049 96 K CA 1.575 57.854 56.287 -0.014 0.000 0.939 96 K CB -0.474 32.015 32.500 -0.019 0.000 0.721 96 K HN 0.331 nan 8.250 nan 0.000 0.441 97 A N 0.996 123.810 122.820 -0.010 0.000 2.121 97 A HA -0.027 4.293 4.320 0.000 0.000 0.218 97 A C 1.921 179.501 177.584 -0.006 0.000 1.154 97 A CA 1.529 53.561 52.037 -0.008 0.000 0.679 97 A CB -0.359 18.636 19.000 -0.008 0.000 0.795 97 A HN 0.355 nan 8.150 nan 0.000 0.458 98 A N 0.241 123.058 122.820 -0.006 0.000 2.370 98 A HA 0.341 4.661 4.320 0.000 0.000 0.238 98 A C 0.400 177.981 177.584 -0.004 0.000 1.289 98 A CA 0.115 52.149 52.037 -0.004 0.000 0.885 98 A CB -1.145 17.853 19.000 -0.003 0.000 0.961 98 A HN 0.776 nan 8.150 nan 0.000 0.499 99 N N -0.601 118.095 118.700 -0.006 0.000 2.584 99 N HA -0.202 4.538 4.740 0.000 0.000 0.291 99 N C -0.219 175.288 175.510 -0.005 0.000 1.203 99 N CA 1.028 54.074 53.050 -0.006 0.000 0.735 99 N CB -1.262 37.222 38.487 -0.006 0.000 0.936 99 N HN 0.648 nan 8.380 nan 0.000 0.549 100 I N -1.044 119.523 120.570 -0.006 0.000 3.278 100 I HA 0.080 4.250 4.170 0.000 0.000 0.350 100 I C -0.687 175.427 176.117 -0.005 0.000 1.167 100 I CA -0.085 61.212 61.300 -0.004 0.000 0.905 100 I CB 0.027 38.026 38.000 -0.002 0.000 2.804 100 I HN 0.333 nan 8.210 nan 0.000 0.842 101 I N 0.690 121.255 120.570 -0.008 0.000 3.557 101 I HA 0.530 4.700 4.170 0.000 0.000 0.259 101 I C 0.782 176.889 176.117 -0.017 0.000 1.108 101 I CA 1.100 62.394 61.300 -0.011 0.000 1.536 101 I CB 0.559 38.552 38.000 -0.013 0.000 1.727 101 I HN 0.168 nan 8.210 nan 0.000 0.408 102 G N 1.502 110.290 108.800 -0.021 0.000 2.957 102 G HA2 0.014 3.974 3.960 0.000 0.000 0.636 102 G HA3 0.014 3.974 3.960 0.000 0.000 0.636 102 G C -0.041 174.838 174.900 -0.035 0.000 1.401 102 G CA -0.519 44.566 45.100 -0.026 0.000 0.941 102 G HN 0.047 nan 8.290 nan 0.000 0.610 103 I N 1.003 121.554 120.570 -0.032 0.000 2.502 103 I HA -0.193 3.977 4.170 0.000 0.000 0.258 103 I C 2.635 178.723 176.117 -0.049 0.000 1.172 103 I CA 1.543 62.821 61.300 -0.037 0.000 1.430 103 I CB -0.020 37.963 38.000 -0.029 0.000 1.086 103 I HN 0.568 nan 8.210 nan 0.000 0.440 104 Q N -0.063 119.706 119.800 -0.051 0.000 2.354 104 Q HA 0.138 4.478 4.340 0.000 0.000 0.203 104 Q C 1.034 176.977 176.000 -0.096 0.000 0.933 104 Q CA 0.313 56.077 55.803 -0.064 0.000 0.901 104 Q CB 0.171 28.879 28.738 -0.050 0.000 1.007 104 Q HN 0.365 nan 8.270 nan 0.000 0.495 105 I N 1.412 121.927 120.570 -0.091 0.000 3.045 105 I HA -0.130 4.040 4.170 0.000 0.000 0.288 105 I C 1.250 177.239 176.117 -0.213 0.000 1.238 105 I CA 1.028 62.254 61.300 -0.124 0.000 1.396 105 I CB 0.124 38.078 38.000 -0.076 0.000 1.355 105 I HN 0.225 nan 8.210 nan 0.000 0.601 106 E N 1.781 121.762 120.200 -0.366 0.000 2.555 106 E HA 0.188 4.538 4.350 0.000 0.000 0.209 106 E C -0.959 175.230 176.600 -0.685 0.000 0.847 106 E CA 0.168 56.179 56.400 -0.648 0.000 1.438 106 E CB 0.780 29.828 29.700 -1.086 0.000 1.420 106 E HN 0.404 nan 8.360 nan 0.000 0.755 107 F N 0.684 120.634 119.950 -0.001 0.000 2.576 107 F HA 0.766 5.293 4.527 0.000 0.000 0.313 107 F C -0.209 175.591 175.800 -0.001 0.000 1.078 107 F CA -1.344 56.656 58.000 0.000 0.000 0.921 107 F CB 2.028 41.029 39.000 0.001 0.000 1.232 107 F HN -0.154 nan 8.300 nan 0.000 0.459 108 A N 1.957 124.889 122.820 0.187 0.000 2.604 108 A HA 0.768 5.088 4.320 0.000 0.000 0.295 108 A C -1.533 176.096 177.584 0.075 0.000 1.067 108 A CA -0.979 51.117 52.037 0.100 0.000 0.683 108 A CB 2.005 21.039 19.000 0.057 0.000 1.281 108 A HN 0.537 nan 8.150 nan 0.000 0.407 109 K N 1.146 121.577 120.400 0.052 0.000 2.207 109 K HA 0.487 4.807 4.320 0.000 0.000 0.255 109 K C 0.834 177.450 176.600 0.026 0.000 0.941 109 K CA -0.632 55.677 56.287 0.035 0.000 0.825 109 K CB 2.037 34.554 32.500 0.028 0.000 1.119 109 K HN 0.395 nan 8.250 nan 0.000 0.430 110 V N 2.088 122.014 119.914 0.021 0.000 2.244 110 V HA -0.170 3.950 4.120 0.000 0.000 0.244 110 V C 0.871 176.973 176.094 0.013 0.000 1.042 110 V CA 0.998 63.308 62.300 0.016 0.000 1.006 110 V CB -0.490 31.341 31.823 0.014 0.000 0.641 110 V HN 0.720 nan 8.190 nan 0.000 0.446 111 I N -0.978 119.599 120.570 0.012 0.000 9.048 111 I HA -0.203 3.967 4.170 0.000 0.000 0.126 111 I C -0.373 175.748 176.117 0.008 0.000 1.834 111 I CA 0.470 61.776 61.300 0.010 0.000 2.085 111 I CB -1.128 36.879 38.000 0.011 0.000 3.888 111 I HN 0.404 nan 8.210 nan 0.000 0.184 112 L N 1.693 122.920 121.223 0.007 0.000 2.289 112 L HA 0.835 5.175 4.340 0.000 0.000 0.285 112 L C 0.736 177.609 176.870 0.005 0.000 1.049 112 L CA -0.247 54.596 54.840 0.006 0.000 0.804 112 L CB 1.675 43.737 42.059 0.005 0.000 1.195 112 L HN 0.805 nan 8.230 nan 0.000 0.428 113 A N 2.541 125.364 122.820 0.005 0.000 2.358 113 A HA 0.563 4.883 4.320 0.000 0.000 0.223 113 A C 1.300 178.887 177.584 0.004 0.000 1.218 113 A CA 0.352 52.392 52.037 0.005 0.000 0.942 113 A CB 0.293 19.296 19.000 0.005 0.000 1.005 113 A HN 1.545 nan 8.150 nan 0.000 0.514 114 G N -0.336 108.467 108.800 0.004 0.000 2.145 114 G HA2 0.017 3.977 3.960 0.000 0.000 0.145 114 G HA3 0.017 3.977 3.960 0.000 0.000 0.145 114 G C -0.470 174.431 174.900 0.003 0.000 1.017 114 G CA 0.139 45.241 45.100 0.003 0.000 0.682 114 G HN 0.557 nan 8.290 nan 0.000 0.504 115 E N -1.985 118.217 120.200 0.003 0.000 2.458 115 E HA 0.862 5.212 4.350 0.000 0.000 0.278 115 E C 0.351 176.952 176.600 0.003 0.000 1.004 115 E CA -0.153 56.248 56.400 0.003 0.000 0.823 115 E CB 2.190 31.892 29.700 0.003 0.000 1.396 115 E HN 1.049 nan 8.360 nan 0.000 0.463 116 V N -1.462 118.453 119.914 0.003 0.000 5.746 116 V HA -0.111 4.009 4.120 0.000 0.000 0.109 116 V C 0.518 176.614 176.094 0.003 0.000 1.157 116 V CA 1.600 63.902 62.300 0.003 0.000 0.666 116 V CB -0.428 31.397 31.823 0.003 0.000 0.806 116 V HN 0.799 nan 8.190 nan 0.000 0.699 117 T N 1.120 115.675 114.554 0.002 0.000 13.359 117 T HA -0.390 3.960 4.350 0.000 0.000 0.419 117 T C 0.906 175.607 174.700 0.002 0.000 1.441 117 T CA 3.145 65.246 62.100 0.002 0.000 2.357 117 T CB -2.007 66.863 68.868 0.002 0.000 2.803 117 T HN 1.791 nan 8.240 nan 0.000 0.589 118 T N 5.569 120.124 114.554 0.002 0.000 2.888 118 T HA 0.369 4.719 4.350 0.000 0.000 0.301 118 T C -2.775 171.926 174.700 0.002 0.000 1.001 118 T CA -1.335 60.766 62.100 0.002 0.000 1.147 118 T CB 0.476 69.346 68.868 0.002 0.000 0.931 118 T HN 0.176 nan 8.240 nan 0.000 0.541 119 P HA 0.256 nan 4.420 nan 0.000 0.266 119 P C -1.080 176.222 177.300 0.003 0.000 1.215 119 P CA -0.178 62.924 63.100 0.003 0.000 0.763 119 P CB 0.531 32.232 31.700 0.002 0.000 0.806 120 V N 2.831 122.747 119.914 0.004 0.000 2.914 120 V HA 0.591 4.711 4.120 0.000 0.000 0.314 120 V C 0.167 176.264 176.094 0.005 0.000 1.084 120 V CA -0.649 61.654 62.300 0.004 0.000 0.963 120 V CB 2.453 34.278 31.823 0.004 0.000 1.025 120 V HN 0.544 nan 8.190 nan 0.000 0.432 121 T N -0.211 114.346 114.554 0.005 0.000 3.155 121 T HA 0.512 4.862 4.350 0.000 0.000 0.384 121 T C -0.376 174.328 174.700 0.007 0.000 1.351 121 T CA -0.572 61.531 62.100 0.006 0.000 1.198 121 T CB 0.390 69.261 68.868 0.005 0.000 1.106 121 T HN 0.775 nan 8.240 nan 0.000 0.564 122 V N 1.639 121.558 119.914 0.008 0.000 2.788 122 V HA 0.450 4.570 4.120 0.000 0.000 0.307 122 V C 0.388 176.489 176.094 0.012 0.000 1.069 122 V CA -0.519 61.787 62.300 0.010 0.000 1.173 122 V CB -0.128 31.703 31.823 0.012 0.000 0.925 122 V HN 0.778 nan 8.190 nan 0.000 0.492 123 R N 2.512 123.020 120.500 0.013 0.000 2.686 123 R HA 0.547 4.887 4.340 0.000 0.000 0.283 123 R C 0.763 177.075 176.300 0.020 0.000 0.978 123 R CA -0.143 55.966 56.100 0.014 0.000 0.897 123 R CB 1.715 32.022 30.300 0.011 0.000 1.192 123 R HN 1.462 nan 8.270 nan 0.000 0.457 124 G N 2.203 111.017 108.800 0.023 0.000 2.323 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.292 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.292 124 G C -0.273 174.653 174.900 0.044 0.000 1.040 124 G CA 0.653 45.772 45.100 0.033 0.000 0.942 124 G HN 0.388 nan 8.290 nan 0.000 0.506 125 L N -2.604 118.643 121.223 0.040 0.000 2.502 125 L HA 0.745 5.085 4.340 0.000 0.000 0.253 125 L C 0.556 177.448 176.870 0.037 0.000 1.070 125 L CA -1.502 53.366 54.840 0.047 0.000 0.871 125 L CB 1.584 43.666 42.059 0.038 0.000 1.487 125 L HN 0.161 nan 8.230 nan 0.000 0.408 126 R N -0.478 120.046 120.500 0.039 0.000 2.810 126 R HA 0.874 5.214 4.340 0.000 0.000 0.245 126 R C -1.454 174.858 176.300 0.020 0.000 1.168 126 R CA -0.719 55.395 56.100 0.024 0.000 1.096 126 R CB 2.049 32.362 30.300 0.021 0.000 1.259 126 R HN 0.318 nan 8.270 nan 0.000 0.518 127 V N -0.109 119.813 119.914 0.013 0.000 3.022 127 V HA 0.224 4.344 4.120 0.000 0.000 0.272 127 V C -1.149 174.949 176.094 0.007 0.000 1.584 127 V CA -0.635 61.672 62.300 0.011 0.000 0.974 127 V CB 2.102 33.931 31.823 0.011 0.000 1.219 127 V HN 0.957 nan 8.190 nan 0.000 0.450 128 T N 2.441 116.999 114.554 0.007 0.000 2.900 128 T HA 0.243 4.593 4.350 0.000 0.000 0.307 128 T C 1.056 175.758 174.700 0.004 0.000 1.065 128 T CA 0.218 62.321 62.100 0.005 0.000 1.105 128 T CB 0.870 69.741 68.868 0.005 0.000 0.979 128 T HN 1.148 nan 8.240 nan 0.000 0.544 129 K N 0.897 121.299 120.400 0.002 0.000 2.515 129 K HA 0.064 4.384 4.320 0.000 0.000 0.196 129 K C 1.785 178.386 176.600 0.002 0.000 1.038 129 K CA 0.905 57.193 56.287 0.002 0.000 0.967 129 K CB -0.393 32.107 32.500 0.001 0.000 0.780 129 K HN 0.710 nan 8.250 nan 0.000 0.483 130 G N -0.163 108.638 108.800 0.003 0.000 2.838 130 G HA2 0.128 4.088 3.960 0.000 0.000 0.210 130 G HA3 0.128 4.088 3.960 0.000 0.000 0.210 130 G C 1.257 176.159 174.900 0.003 0.000 1.153 130 G CA 0.285 45.386 45.100 0.003 0.000 0.778 130 G HN 0.393 nan 8.290 nan 0.000 0.539 131 A N 1.322 124.145 122.820 0.004 0.000 2.013 131 A HA 0.206 4.526 4.320 0.000 0.000 0.204 131 A C 2.132 179.719 177.584 0.005 0.000 1.262 131 A CA 0.715 52.755 52.037 0.005 0.000 0.800 131 A CB -0.152 18.852 19.000 0.006 0.000 0.909 131 A HN 0.300 nan 8.150 nan 0.000 0.472 132 R N -0.035 120.468 120.500 0.005 0.000 2.369 132 R HA 0.222 4.562 4.340 0.000 0.000 0.200 132 R C 1.202 177.504 176.300 0.004 0.000 1.046 132 R CA 1.033 57.136 56.100 0.005 0.000 1.057 132 R CB -0.276 30.027 30.300 0.004 0.000 0.888 132 R HN 0.330 nan 8.270 nan 0.000 0.474 133 A N 1.022 123.844 122.820 0.003 0.000 1.983 133 A HA 0.383 4.703 4.320 0.000 0.000 0.207 133 A C 2.273 179.858 177.584 0.003 0.000 1.412 133 A CA 0.402 52.441 52.037 0.003 0.000 0.750 133 A CB -0.512 18.489 19.000 0.002 0.000 1.047 133 A HN 0.348 nan 8.150 nan 0.000 0.504 134 A N -0.043 122.779 122.820 0.003 0.000 2.024 134 A HA -0.080 4.240 4.320 0.000 0.000 0.220 134 A C 2.060 179.646 177.584 0.003 0.000 1.164 134 A CA 1.527 53.566 52.037 0.003 0.000 0.643 134 A CB -0.616 18.386 19.000 0.003 0.000 0.806 134 A HN 0.608 nan 8.150 nan 0.000 0.451 135 I N -0.692 119.880 120.570 0.004 0.000 2.286 135 I HA -0.174 3.996 4.170 0.000 0.000 0.245 135 I C 2.153 178.273 176.117 0.004 0.000 1.104 135 I CA 1.417 62.720 61.300 0.004 0.000 1.397 135 I CB -0.117 37.886 38.000 0.005 0.000 1.072 135 I HN 0.388 nan 8.210 nan 0.000 0.417 136 E N 0.802 121.004 120.200 0.003 0.000 2.285 136 E HA -0.090 4.260 4.350 0.000 0.000 0.194 136 E C 2.142 178.744 176.600 0.003 0.000 0.997 136 E CA 0.824 57.226 56.400 0.003 0.000 0.845 136 E CB -0.056 29.646 29.700 0.003 0.000 0.782 136 E HN 0.575 nan 8.360 nan 0.000 0.491 137 A N 1.494 124.315 122.820 0.003 0.000 2.076 137 A HA -0.050 4.270 4.320 0.000 0.000 0.220 137 A C 1.947 179.533 177.584 0.002 0.000 1.160 137 A CA 1.511 53.549 52.037 0.002 0.000 0.653 137 A CB -0.122 18.879 19.000 0.002 0.000 0.801 137 A HN 0.189 nan 8.150 nan 0.000 0.455 138 A N -1.240 121.581 122.820 0.002 0.000 2.911 138 A HA 0.503 4.823 4.320 0.000 0.000 0.304 138 A C 1.148 178.733 177.584 0.003 0.000 1.144 138 A CA 0.466 52.504 52.037 0.002 0.000 0.988 138 A CB -1.139 17.863 19.000 0.003 0.000 1.141 138 A HN 1.816 nan 8.150 nan 0.000 0.552 139 G N -0.134 108.667 108.800 0.002 0.000 2.350 139 G HA2 0.013 3.973 3.960 0.000 0.000 0.298 139 G HA3 0.013 3.973 3.960 0.000 0.000 0.298 139 G C 0.637 175.539 174.900 0.003 0.000 1.037 139 G CA 0.513 45.615 45.100 0.003 0.000 1.074 139 G HN 1.313 nan 8.290 nan 0.000 0.511 140 G N -0.829 107.973 108.800 0.003 0.000 2.509 140 G HA2 0.711 4.671 3.960 0.000 0.000 0.269 140 G HA3 0.711 4.671 3.960 0.000 0.000 0.269 140 G C -0.066 174.836 174.900 0.004 0.000 1.416 140 G CA 0.171 45.273 45.100 0.004 0.000 1.052 140 G HN 0.768 nan 8.290 nan 0.000 0.542 141 K N -0.861 119.542 120.400 0.005 0.000 2.592 141 K HA 0.219 4.539 4.320 0.000 0.000 0.259 141 K C -2.042 174.562 176.600 0.006 0.000 0.937 141 K CA -0.593 55.697 56.287 0.005 0.000 0.874 141 K CB 1.748 34.251 32.500 0.005 0.000 1.339 141 K HN 0.247 nan 8.250 nan 0.000 0.425 142 I N 4.959 125.533 120.570 0.006 0.000 2.392 142 I HA 0.165 4.335 4.170 0.000 0.000 0.295 142 I C 1.645 177.767 176.117 0.008 0.000 0.985 142 I CA -0.296 61.009 61.300 0.008 0.000 1.221 142 I CB 1.571 39.575 38.000 0.007 0.000 1.366 142 I HN 0.642 nan 8.210 nan 0.000 0.467 143 E N 4.470 124.676 120.200 0.011 0.000 2.013 143 E HA 0.014 4.364 4.350 0.000 0.000 0.196 143 E C 0.271 176.877 176.600 0.011 0.000 0.964 143 E CA 0.233 56.640 56.400 0.012 0.000 0.854 143 E CB -0.330 29.378 29.700 0.015 0.000 0.816 143 E HN 0.521 nan 8.360 nan 0.000 0.489 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.407 56.400 0.012 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440